1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 614449
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: c1(c(=O)c(cn(c1)CC1CN(CC1)CCCOC)Oc1ccccc1)C(=O)O
• Canonical SMILES: COCCCN1CCC(C1)Cn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C21H26N2O5/c1-27-11-5-9-22-10-8-16(12-22)13-23-14-18(21(25)26)20(24)19(15-23)28-17-6-3-2-4-7-17/h2-4,6-7,14-16H,5,8-13H2,1H3,(H,25,26)
• InChIKey: JZOIPHFAYBAFHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-4-oxo-5-phenoxypyridine-3-carboxylic acid
• 别名: 1-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.670522
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8371486
• LogD (pH = 7.4): -0.83705294
• Log P: -0.8336796
• 摩尔折射率: 106.6909 cm^3
• 极化性: 40.644447 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.04
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 9